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PUBCHEM-ZINC00576119

MMsINC code: MMs02708393

Type: Neutral
Formula: C15H9BrO3
SMILES:   Brc1cc2c(O\C(=C/c3ccccc3O)\C2=O)cc1
InChI:   InChI=1/C15H9BrO3/c16-10-5-6-13-11(8-10)15(18)14(19-13)7-9-3-1-2-4-12(9)17/h1-8,17H/b14-7-

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=79.1731 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.138 g/mol  logS: -5.27693  SlogP: 3.7709  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00797082  Sterimol/B1: 2.24884  Sterimol/B2: 2.54544  Sterimol/B3: 2.60948
  Sterimol/B4: 6.60149  Sterimol/L: 15.7783 
 
 Surface and Volume Properties
  Accessible surface: 482.727  Positive charged surface: 211.604  Negative charged surface: 271.123  Volume: 250.75
  Hydrophobic surface: 394.564  Hydrophilic surface: 88.163
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.